REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mgq_1_H DATA FIRST_RESID 24 DATA SEQUENCE KKRRKTRKES YAIYVYKVLK QVHPDTGISS KAMSIMNSFV NDVFERIAGE DATA SEQUENCE ASRLAHYNKR STITSREIQT AVRLLLPGEL AKHAVSEGTK AVTKYTSAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.594 176.600 -0.010 0.000 0.988 24 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 24 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 25 K N -0.256 120.139 120.400 -0.009 0.000 2.397 25 K HA 0.189 4.510 4.320 0.001 0.000 0.202 25 K C 1.340 177.934 176.600 -0.010 0.000 1.022 25 K CA -0.315 55.967 56.287 -0.010 0.000 1.141 25 K CB 0.398 32.893 32.500 -0.009 0.000 0.857 25 K HN 0.118 nan 8.250 nan 0.000 0.514 26 R N 1.223 121.718 120.500 -0.009 0.000 2.060 26 R HA 0.144 4.485 4.340 0.001 0.000 0.218 26 R C 1.023 177.317 176.300 -0.009 0.000 1.200 26 R CA 0.546 56.641 56.100 -0.009 0.000 0.935 26 R CB 0.119 30.415 30.300 -0.008 0.000 0.814 26 R HN -0.007 nan 8.270 nan 0.000 0.460 27 R N 1.804 122.299 120.500 -0.010 0.000 2.366 27 R HA -0.038 4.303 4.340 0.001 0.000 0.201 27 R C 0.277 176.569 176.300 -0.012 0.000 1.057 27 R CA 0.386 56.479 56.100 -0.010 0.000 1.086 27 R CB -0.536 29.758 30.300 -0.010 0.000 0.914 27 R HN 0.219 nan 8.270 nan 0.000 0.476 28 K N 1.599 121.991 120.400 -0.013 0.000 2.518 28 K HA 0.084 4.405 4.320 0.001 0.000 0.244 28 K C -0.793 175.798 176.600 -0.015 0.000 1.232 28 K CA 0.078 56.356 56.287 -0.015 0.000 1.189 28 K CB 0.223 32.715 32.500 -0.015 0.000 1.737 28 K HN -0.176 nan 8.250 nan 0.000 0.333 29 T N 3.498 118.042 114.554 -0.016 0.000 2.782 29 T HA 0.194 4.545 4.350 0.001 0.000 0.298 29 T C 0.010 174.697 174.700 -0.021 0.000 0.944 29 T CA -0.361 61.729 62.100 -0.018 0.000 1.001 29 T CB 0.241 69.099 68.868 -0.016 0.000 0.932 29 T HN 0.375 nan 8.240 nan 0.000 0.524 30 R N 2.774 123.260 120.500 -0.024 0.000 2.446 30 R HA 0.100 4.440 4.340 0.001 0.000 0.314 30 R C 0.212 176.491 176.300 -0.035 0.000 1.003 30 R CA -0.073 56.010 56.100 -0.029 0.000 1.018 30 R CB 0.192 30.474 30.300 -0.030 0.000 0.945 30 R HN 0.258 nan 8.270 nan 0.000 0.419 31 K N 3.861 124.240 120.400 -0.035 0.000 2.281 31 K HA 0.045 4.365 4.320 0.001 0.000 0.272 31 K C -0.355 176.214 176.600 -0.052 0.000 1.048 31 K CA -0.403 55.860 56.287 -0.041 0.000 0.898 31 K CB 0.624 33.106 32.500 -0.030 0.000 1.128 31 K HN 0.482 nan 8.250 nan 0.000 0.460 32 E N 1.927 122.081 120.200 -0.076 0.000 2.313 32 E HA 0.400 4.751 4.350 0.001 0.000 0.272 32 E C -0.670 175.851 176.600 -0.131 0.000 1.038 32 E CA -0.788 55.551 56.400 -0.102 0.000 0.863 32 E CB 1.499 31.119 29.700 -0.132 0.000 1.060 32 E HN 0.425 nan 8.360 nan 0.000 0.402 33 S N 1.749 117.374 115.700 -0.124 0.000 2.607 33 S HA 0.250 4.721 4.470 0.001 0.000 0.273 33 S C -0.665 173.892 174.600 -0.072 0.000 1.148 33 S CA -0.791 57.349 58.200 -0.099 0.000 0.833 33 S CB 0.680 63.880 63.200 0.001 0.000 1.130 33 S HN 0.574 nan 8.310 nan 0.000 0.470 34 Y N 1.478 121.846 120.300 0.113 0.000 2.529 34 Y HA 0.285 4.836 4.550 0.001 0.000 0.290 34 Y C 2.396 178.445 175.900 0.248 0.000 1.177 34 Y CA 0.364 58.595 58.100 0.219 0.000 1.305 34 Y CB -0.444 38.090 38.460 0.123 0.000 1.047 34 Y HN 0.858 nan 8.280 nan 0.000 0.522 35 A N 1.440 124.405 122.820 0.241 0.000 1.869 35 A HA -0.290 4.031 4.320 0.001 0.000 0.218 35 A C 2.194 179.854 177.584 0.126 0.000 1.203 35 A CA 2.484 54.618 52.037 0.161 0.000 0.638 35 A CB -1.191 17.854 19.000 0.075 0.000 0.831 35 A HN 0.650 nan 8.150 nan 0.000 0.450 36 I N -3.660 116.891 120.570 -0.032 0.000 2.264 36 I HA -0.278 3.893 4.170 0.001 0.000 0.248 36 I C 2.327 178.372 176.117 -0.120 0.000 1.111 36 I CA 1.971 63.169 61.300 -0.170 0.000 1.382 36 I CB -0.715 37.057 38.000 -0.381 0.000 1.060 36 I HN 0.379 nan 8.210 nan 0.000 0.418 37 Y N 1.201 121.590 120.300 0.149 0.000 2.263 37 Y HA -0.041 4.509 4.550 0.001 0.000 0.292 37 Y C 2.726 178.718 175.900 0.153 0.000 1.130 37 Y CA 1.127 59.318 58.100 0.152 0.000 1.179 37 Y CB -0.873 37.691 38.460 0.173 0.000 0.998 37 Y HN -0.050 nan 8.280 nan 0.000 0.532 38 V N -0.541 119.566 119.914 0.321 0.000 2.295 38 V HA -0.345 3.775 4.120 0.001 0.000 0.246 38 V C 2.038 178.240 176.094 0.181 0.000 1.049 38 V CA 2.059 64.493 62.300 0.224 0.000 1.024 38 V CB -0.864 31.087 31.823 0.213 0.000 0.648 38 V HN 0.448 nan 8.190 nan 0.000 0.447 39 Y N 0.965 121.307 120.300 0.070 0.000 2.165 39 Y HA -0.288 4.262 4.550 0.001 0.000 0.286 39 Y C 2.526 178.449 175.900 0.038 0.000 1.155 39 Y CA 2.063 60.185 58.100 0.036 0.000 1.164 39 Y CB -0.127 38.336 38.460 0.005 0.000 0.978 39 Y HN 0.181 nan 8.280 nan 0.000 0.513 40 K N -0.871 119.635 120.400 0.176 0.000 2.026 40 K HA -0.145 4.175 4.320 0.001 0.000 0.208 40 K C 1.906 178.530 176.600 0.040 0.000 1.048 40 K CA 1.681 58.033 56.287 0.108 0.000 0.929 40 K CB -0.377 32.201 32.500 0.131 0.000 0.713 40 K HN 0.162 nan 8.250 nan 0.000 0.439 41 V N 1.677 121.631 119.914 0.067 0.000 2.490 41 V HA -0.219 3.902 4.120 0.001 0.000 0.250 41 V C 2.125 178.223 176.094 0.007 0.000 1.061 41 V CA 1.223 63.552 62.300 0.049 0.000 1.064 41 V CB -0.438 31.432 31.823 0.079 0.000 0.670 41 V HN 0.268 nan 8.190 nan 0.000 0.461 42 L N 0.602 121.799 121.223 -0.043 0.000 2.012 42 L HA -0.171 4.170 4.340 0.001 0.000 0.210 42 L C 2.496 179.315 176.870 -0.086 0.000 1.073 42 L CA 1.986 56.774 54.840 -0.086 0.000 0.748 42 L CB -0.803 41.136 42.059 -0.200 0.000 0.891 42 L HN 0.187 nan 8.230 nan 0.000 0.431 43 K N -0.344 119.967 120.400 -0.149 0.000 2.032 43 K HA -0.202 4.119 4.320 0.001 0.000 0.209 43 K C 2.039 178.616 176.600 -0.040 0.000 1.048 43 K CA 1.875 58.100 56.287 -0.103 0.000 0.927 43 K CB -0.662 31.780 32.500 -0.097 0.000 0.712 43 K HN 0.584 nan 8.250 nan 0.000 0.441 44 Q N 0.647 120.435 119.800 -0.021 0.000 2.234 44 Q HA -0.118 4.223 4.340 0.001 0.000 0.206 44 Q C 2.144 178.128 176.000 -0.026 0.000 0.980 44 Q CA 1.685 57.481 55.803 -0.012 0.000 0.869 44 Q CB -0.109 28.632 28.738 0.005 0.000 0.912 44 Q HN 0.363 nan 8.270 nan 0.000 0.436 45 V N -4.253 115.656 119.914 -0.009 0.000 2.922 45 V HA 0.099 4.219 4.120 0.001 0.000 0.242 45 V C 0.657 176.658 176.094 -0.156 0.000 1.094 45 V CA 0.450 62.731 62.300 -0.031 0.000 1.106 45 V CB 0.206 32.071 31.823 0.072 0.000 0.799 45 V HN 0.206 nan 8.190 nan 0.000 0.474 46 H N 1.159 120.196 119.070 -0.056 0.000 2.761 46 H HA 0.366 4.923 4.556 0.001 0.000 0.263 46 H C -2.431 172.854 175.328 -0.071 0.000 1.292 46 H CA -1.326 54.689 56.048 -0.055 0.000 1.540 46 H CB 1.924 31.653 29.762 -0.054 0.000 1.569 46 H HN 0.270 nan 8.280 nan 0.000 0.510 47 P HA -0.116 nan 4.420 nan 0.000 0.223 47 P C 1.161 178.455 177.300 -0.009 0.000 1.151 47 P CA 0.929 64.018 63.100 -0.020 0.000 0.787 47 P CB 0.337 32.024 31.700 -0.021 0.000 0.788 48 D N -1.838 118.570 120.400 0.015 0.000 2.340 48 D HA 0.007 4.647 4.640 0.001 0.000 0.220 48 D C -0.066 176.245 176.300 0.019 0.000 1.039 48 D CA 0.484 54.495 54.000 0.018 0.000 0.866 48 D CB -0.520 40.294 40.800 0.025 0.000 0.913 48 D HN 0.042 nan 8.370 nan 0.000 0.523 49 T N -0.446 114.115 114.554 0.012 0.000 2.876 49 T HA 0.640 4.990 4.350 0.001 0.000 0.289 49 T C 0.170 174.841 174.700 -0.048 0.000 1.014 49 T CA -0.557 61.539 62.100 -0.007 0.000 0.986 49 T CB 2.211 71.077 68.868 -0.005 0.000 1.021 49 T HN 0.167 nan 8.240 nan 0.000 0.458 50 G N 0.636 109.420 108.800 -0.028 0.000 2.990 50 G HA2 0.876 4.836 3.960 0.001 0.000 0.208 50 G HA3 0.876 4.836 3.960 0.001 0.000 0.208 50 G C -1.328 173.570 174.900 -0.004 0.000 1.334 50 G CA -0.752 44.345 45.100 -0.005 0.000 1.024 50 G HN 0.816 nan 8.290 nan 0.000 0.574 51 I N 0.055 120.653 120.570 0.047 0.000 2.735 51 I HA 0.306 4.477 4.170 0.001 0.000 0.287 51 I C 0.043 176.197 176.117 0.061 0.000 1.452 51 I CA -0.629 60.696 61.300 0.042 0.000 1.061 51 I CB 1.826 39.855 38.000 0.048 0.000 1.383 51 I HN 0.761 nan 8.210 nan 0.000 0.425 52 S N 4.148 119.870 115.700 0.036 0.000 2.624 52 S HA 0.278 4.749 4.470 0.001 0.000 0.263 52 S C 1.031 175.654 174.600 0.038 0.000 1.287 52 S CA 0.174 58.394 58.200 0.033 0.000 0.990 52 S CB 1.699 64.910 63.200 0.018 0.000 0.950 52 S HN 0.686 nan 8.310 nan 0.000 0.561 53 S N 1.113 116.831 115.700 0.030 0.000 2.359 53 S HA -0.156 4.314 4.470 0.001 0.000 0.223 53 S C 1.880 176.498 174.600 0.030 0.000 1.039 53 S CA 1.914 60.131 58.200 0.028 0.000 1.042 53 S CB -0.637 62.574 63.200 0.018 0.000 0.915 53 S HN 0.775 nan 8.310 nan 0.000 0.439 54 K N 0.951 121.365 120.400 0.024 0.000 2.026 54 K HA 0.010 4.330 4.320 0.001 0.000 0.208 54 K C 2.286 178.903 176.600 0.027 0.000 1.048 54 K CA 1.216 57.517 56.287 0.023 0.000 0.929 54 K CB -0.389 32.120 32.500 0.015 0.000 0.713 54 K HN 0.344 nan 8.250 nan 0.000 0.439 55 A N 0.839 123.673 122.820 0.023 0.000 1.877 55 A HA -0.217 4.103 4.320 0.001 0.000 0.216 55 A C 2.152 179.761 177.584 0.041 0.000 1.186 55 A CA 1.872 53.922 52.037 0.021 0.000 0.620 55 A CB -0.510 18.496 19.000 0.010 0.000 0.822 55 A HN 0.311 nan 8.150 nan 0.000 0.443 56 M N -0.112 119.521 119.600 0.055 0.000 2.159 56 M HA -0.078 4.403 4.480 0.001 0.000 0.263 56 M C 2.202 178.553 176.300 0.086 0.000 1.063 56 M CA 2.140 57.488 55.300 0.081 0.000 1.110 56 M CB -0.635 32.018 32.600 0.088 0.000 1.374 56 M HN 0.370 nan 8.290 nan 0.000 0.411 57 S N 0.151 115.891 115.700 0.067 0.000 2.356 57 S HA -0.100 4.371 4.470 0.001 0.000 0.223 57 S C 1.896 176.544 174.600 0.080 0.000 1.032 57 S CA 1.486 59.727 58.200 0.068 0.000 1.005 57 S CB -0.393 62.836 63.200 0.048 0.000 0.867 57 S HN 0.553 nan 8.310 nan 0.000 0.449 58 I N 2.126 122.737 120.570 0.067 0.000 2.113 58 I HA -0.233 3.938 4.170 0.001 0.000 0.242 58 I C 2.478 178.667 176.117 0.120 0.000 1.064 58 I CA 1.645 62.989 61.300 0.073 0.000 1.320 58 I CB -1.396 36.625 38.000 0.036 0.000 1.028 58 I HN 0.410 nan 8.210 nan 0.000 0.406 59 M N 0.086 119.756 119.600 0.118 0.000 2.117 59 M HA -0.206 4.274 4.480 0.001 0.000 0.262 59 M C 2.092 178.529 176.300 0.229 0.000 1.065 59 M CA 1.579 56.988 55.300 0.182 0.000 1.114 59 M CB -1.754 30.931 32.600 0.143 0.000 1.361 59 M HN 0.317 nan 8.290 nan 0.000 0.408 60 N N 0.646 119.458 118.700 0.188 0.000 2.069 60 N HA -0.121 4.619 4.740 0.001 0.000 0.191 60 N C 1.593 177.212 175.510 0.182 0.000 1.031 60 N CA 2.106 55.282 53.050 0.210 0.000 0.852 60 N CB -0.117 38.475 38.487 0.176 0.000 1.018 60 N HN 0.216 nan 8.380 nan 0.000 0.423 61 S N -0.253 115.539 115.700 0.153 0.000 2.359 61 S HA -0.132 4.339 4.470 0.001 0.000 0.224 61 S C 1.658 176.347 174.600 0.149 0.000 1.035 61 S CA 1.090 59.368 58.200 0.131 0.000 1.018 61 S CB -0.688 62.581 63.200 0.115 0.000 0.876 61 S HN 0.497 nan 8.310 nan 0.000 0.448 62 F N 2.787 122.756 119.950 0.032 0.000 2.091 62 F HA -0.193 4.335 4.527 0.001 0.000 0.299 62 F C 2.084 177.880 175.800 -0.007 0.000 1.103 62 F CA 1.270 59.278 58.000 0.012 0.000 1.228 62 F CB -0.703 38.299 39.000 0.003 0.000 0.984 62 F HN -0.002 nan 8.300 nan 0.000 0.477 63 V N 0.814 120.577 119.914 -0.251 0.000 2.323 63 V HA -0.275 3.845 4.120 0.001 0.000 0.244 63 V C 2.332 178.244 176.094 -0.305 0.000 1.041 63 V CA 1.948 63.951 62.300 -0.495 0.000 1.025 63 V CB -0.927 30.529 31.823 -0.613 0.000 0.656 63 V HN 0.358 nan 8.190 nan 0.000 0.451 64 N N 0.535 119.201 118.700 -0.057 0.000 2.061 64 N HA -0.231 4.509 4.740 0.001 0.000 0.193 64 N C 1.727 177.269 175.510 0.054 0.000 1.030 64 N CA 2.071 55.164 53.050 0.071 0.000 0.856 64 N CB -0.436 38.113 38.487 0.103 0.000 1.023 64 N HN 0.563 nan 8.380 nan 0.000 0.424 65 D N 0.787 121.178 120.400 -0.015 0.000 2.084 65 D HA -0.087 4.554 4.640 0.001 0.000 0.194 65 D C 1.966 178.230 176.300 -0.059 0.000 0.990 65 D CA 0.759 54.752 54.000 -0.012 0.000 0.826 65 D CB -0.134 40.669 40.800 0.006 0.000 0.971 65 D HN -0.021 nan 8.370 nan 0.000 0.453 66 V N 0.438 120.225 119.914 -0.212 0.000 2.407 66 V HA -0.170 3.951 4.120 0.001 0.000 0.248 66 V C 2.300 178.320 176.094 -0.123 0.000 1.055 66 V CA 1.589 63.753 62.300 -0.227 0.000 1.049 66 V CB -0.820 30.735 31.823 -0.446 0.000 0.662 66 V HN 0.210 nan 8.190 nan 0.000 0.455 67 F N 1.362 121.188 119.950 -0.208 0.000 2.043 67 F HA -0.249 4.278 4.527 0.001 0.000 0.297 67 F C 2.444 178.196 175.800 -0.080 0.000 1.121 67 F CA 2.401 60.324 58.000 -0.128 0.000 1.199 67 F CB -0.192 38.758 39.000 -0.083 0.000 0.968 67 F HN 0.166 nan 8.300 nan 0.000 0.478 68 E N -0.051 120.282 120.200 0.221 0.000 2.038 68 E HA -0.256 4.095 4.350 0.001 0.000 0.195 68 E C 2.293 178.876 176.600 -0.028 0.000 1.000 68 E CA 1.740 58.215 56.400 0.125 0.000 0.803 68 E CB -0.207 29.568 29.700 0.126 0.000 0.750 68 E HN 0.447 nan 8.360 nan 0.000 0.448 69 R N 0.282 120.759 120.500 -0.039 0.000 2.073 69 R HA -0.123 4.217 4.340 0.001 0.000 0.234 69 R C 2.448 178.687 176.300 -0.100 0.000 1.134 69 R CA 1.245 57.312 56.100 -0.055 0.000 0.952 69 R CB -0.387 29.888 30.300 -0.040 0.000 0.850 69 R HN 0.229 nan 8.270 nan 0.000 0.433 70 I N 0.631 121.108 120.570 -0.154 0.000 2.163 70 I HA -0.219 3.952 4.170 0.001 0.000 0.240 70 I C 2.679 178.655 176.117 -0.236 0.000 1.081 70 I CA 1.138 62.327 61.300 -0.185 0.000 1.353 70 I CB -0.475 37.398 38.000 -0.210 0.000 1.054 70 I HN 0.180 nan 8.210 nan 0.000 0.407 71 A N 1.011 123.607 122.820 -0.374 0.000 1.908 71 A HA -0.177 4.144 4.320 0.001 0.000 0.218 71 A C 2.404 179.868 177.584 -0.200 0.000 1.181 71 A CA 2.092 53.904 52.037 -0.375 0.000 0.627 71 A CB -1.482 17.167 19.000 -0.585 0.000 0.818 71 A HN 0.490 nan 8.150 nan 0.000 0.445 72 G N -0.682 108.031 108.800 -0.146 0.000 2.421 72 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 72 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 72 G C 1.461 176.303 174.900 -0.097 0.000 1.171 72 G CA 1.263 46.307 45.100 -0.093 0.000 0.775 72 G HN 0.567 nan 8.290 nan 0.000 0.543 73 E N 0.681 120.826 120.200 -0.092 0.000 2.153 73 E HA 0.045 4.395 4.350 0.001 0.000 0.194 73 E C 2.658 179.197 176.600 -0.102 0.000 0.988 73 E CA 1.280 57.634 56.400 -0.078 0.000 0.811 73 E CB -0.392 29.276 29.700 -0.052 0.000 0.746 73 E HN 0.316 nan 8.360 nan 0.000 0.466 74 A N -0.085 122.665 122.820 -0.117 0.000 1.877 74 A HA -0.190 4.131 4.320 0.001 0.000 0.216 74 A C 2.382 179.891 177.584 -0.124 0.000 1.186 74 A CA 1.876 53.845 52.037 -0.113 0.000 0.620 74 A CB -1.134 17.790 19.000 -0.126 0.000 0.822 74 A HN 0.335 nan 8.150 nan 0.000 0.443 75 S N -0.535 115.088 115.700 -0.129 0.000 2.359 75 S HA -0.267 4.204 4.470 0.001 0.000 0.223 75 S C 2.210 176.700 174.600 -0.183 0.000 1.039 75 S CA 1.896 60.020 58.200 -0.127 0.000 1.042 75 S CB -0.362 62.771 63.200 -0.112 0.000 0.915 75 S HN 0.604 nan 8.310 nan 0.000 0.439 76 R N 0.191 120.540 120.500 -0.252 0.000 2.080 76 R HA -0.034 4.307 4.340 0.001 0.000 0.236 76 R C 2.463 178.300 176.300 -0.770 0.000 1.137 76 R CA 1.850 57.630 56.100 -0.532 0.000 0.943 76 R CB -0.738 29.291 30.300 -0.451 0.000 0.846 76 R HN 0.407 nan 8.270 nan 0.000 0.431 77 L N 0.212 121.200 121.223 -0.392 0.000 1.991 77 L HA -0.326 4.015 4.340 0.001 0.000 0.221 77 L C 2.690 179.486 176.870 -0.123 0.000 1.079 77 L CA 1.773 56.516 54.840 -0.162 0.000 0.778 77 L CB -0.716 41.318 42.059 -0.041 0.000 0.893 77 L HN 0.331 nan 8.230 nan 0.000 0.437 78 A N -0.891 121.867 122.820 -0.105 0.000 1.892 78 A HA -0.347 3.974 4.320 0.001 0.000 0.218 78 A C 2.136 179.710 177.584 -0.017 0.000 1.188 78 A CA 2.353 54.362 52.037 -0.046 0.000 0.631 78 A CB -0.983 17.994 19.000 -0.039 0.000 0.822 78 A HN 0.610 nan 8.150 nan 0.000 0.447 79 H N -1.934 117.036 119.070 -0.167 0.000 2.389 79 H HA -0.120 4.436 4.556 0.001 0.000 0.299 79 H C 1.641 176.969 175.328 0.001 0.000 1.081 79 H CA 1.784 57.763 56.048 -0.115 0.000 1.345 79 H CB -0.285 29.380 29.762 -0.162 0.000 1.393 79 H HN 0.526 nan 8.280 nan 0.000 0.520 80 Y N 0.080 120.322 120.300 -0.095 0.000 2.333 80 Y HA -0.061 4.490 4.550 0.001 0.000 0.290 80 Y C 1.322 177.139 175.900 -0.138 0.000 1.144 80 Y CA 0.919 58.934 58.100 -0.142 0.000 1.228 80 Y CB -0.199 38.230 38.460 -0.053 0.000 0.985 80 Y HN 0.352 nan 8.280 nan 0.000 0.542 81 N N 0.229 118.960 118.700 0.051 0.000 2.389 81 N HA 0.049 4.790 4.740 0.001 0.000 0.260 81 N C -0.268 175.231 175.510 -0.018 0.000 1.191 81 N CA -0.002 53.056 53.050 0.013 0.000 0.885 81 N CB 0.191 38.694 38.487 0.027 0.000 1.162 81 N HN 0.173 nan 8.380 nan 0.000 0.512 82 K N 0.761 121.126 120.400 -0.058 0.000 3.078 82 K HA -0.216 4.105 4.320 0.001 0.000 0.261 82 K C -0.311 176.288 176.600 -0.000 0.000 0.947 82 K CA 0.749 57.014 56.287 -0.037 0.000 0.702 82 K CB -0.587 31.894 32.500 -0.032 0.000 1.318 82 K HN 0.167 nan 8.250 nan 0.000 0.473 83 R N -0.472 120.032 120.500 0.008 0.000 2.643 83 R HA 0.293 4.634 4.340 0.001 0.000 0.272 83 R C 1.046 177.358 176.300 0.021 0.000 0.995 83 R CA -0.554 55.552 56.100 0.010 0.000 1.032 83 R CB 1.387 31.688 30.300 0.002 0.000 1.126 83 R HN 0.180 nan 8.270 nan 0.000 0.505 84 S N -1.569 114.139 115.700 0.013 0.000 2.559 84 S HA 0.135 4.605 4.470 0.001 0.000 0.226 84 S C 0.110 174.711 174.600 0.002 0.000 1.000 84 S CA -0.404 57.803 58.200 0.013 0.000 0.948 84 S CB 0.460 63.668 63.200 0.013 0.000 0.870 84 S HN 0.547 nan 8.310 nan 0.000 0.497 85 T N 2.138 116.691 114.554 -0.002 0.000 2.861 85 T HA 0.568 4.918 4.350 0.001 0.000 0.287 85 T C -0.468 174.221 174.700 -0.018 0.000 1.003 85 T CA -0.524 61.571 62.100 -0.008 0.000 0.977 85 T CB 1.655 70.520 68.868 -0.005 0.000 0.996 85 T HN 0.155 nan 8.240 nan 0.000 0.448 86 I N 4.087 124.641 120.570 -0.026 0.000 2.281 86 I HA 0.217 4.388 4.170 0.001 0.000 0.293 86 I C 1.314 177.409 176.117 -0.036 0.000 1.085 86 I CA -0.440 60.837 61.300 -0.040 0.000 1.257 86 I CB 0.497 38.462 38.000 -0.057 0.000 1.430 86 I HN 0.799 nan 8.210 nan 0.000 0.489 87 T N 0.989 115.524 114.554 -0.031 0.000 2.852 87 T HA 0.145 4.496 4.350 0.001 0.000 0.281 87 T C 1.343 176.022 174.700 -0.035 0.000 0.993 87 T CA -0.176 61.909 62.100 -0.026 0.000 0.933 87 T CB 1.375 70.234 68.868 -0.015 0.000 1.187 87 T HN 0.543 nan 8.240 nan 0.000 0.559 88 S N -0.802 114.880 115.700 -0.030 0.000 2.481 88 S HA -0.077 4.394 4.470 0.001 0.000 0.231 88 S C 2.009 176.591 174.600 -0.031 0.000 0.996 88 S CA 0.403 58.581 58.200 -0.036 0.000 0.942 88 S CB -0.627 62.555 63.200 -0.030 0.000 0.768 88 S HN 0.740 nan 8.310 nan 0.000 0.520 89 R N 0.916 121.402 120.500 -0.023 0.000 2.115 89 R HA -0.016 4.325 4.340 0.001 0.000 0.230 89 R C 1.951 178.236 176.300 -0.025 0.000 1.111 89 R CA 1.415 57.504 56.100 -0.019 0.000 0.976 89 R CB -0.116 30.177 30.300 -0.012 0.000 0.870 89 R HN 0.379 nan 8.270 nan 0.000 0.445 90 E N 0.289 120.469 120.200 -0.034 0.000 2.072 90 E HA -0.110 4.241 4.350 0.001 0.000 0.190 90 E C 1.776 178.342 176.600 -0.057 0.000 0.982 90 E CA 0.917 57.292 56.400 -0.043 0.000 0.803 90 E CB -0.021 29.648 29.700 -0.052 0.000 0.755 90 E HN 0.241 nan 8.360 nan 0.000 0.453 91 I N 0.907 121.437 120.570 -0.068 0.000 2.286 91 I HA -0.262 3.908 4.170 0.001 0.000 0.248 91 I C 2.380 178.460 176.117 -0.061 0.000 1.115 91 I CA 1.393 62.643 61.300 -0.083 0.000 1.392 91 I CB -0.967 36.978 38.000 -0.092 0.000 1.065 91 I HN 0.276 nan 8.210 nan 0.000 0.418 92 Q N 0.759 120.532 119.800 -0.044 0.000 1.990 92 Q HA -0.182 4.158 4.340 0.001 0.000 0.200 92 Q C 2.193 178.177 176.000 -0.027 0.000 0.980 92 Q CA 2.651 58.434 55.803 -0.032 0.000 0.832 92 Q CB 0.015 28.739 28.738 -0.024 0.000 0.897 92 Q HN 0.417 nan 8.270 nan 0.000 0.427 93 T N 1.049 115.590 114.554 -0.022 0.000 2.685 93 T HA -0.237 4.113 4.350 0.001 0.000 0.268 93 T C 1.773 176.464 174.700 -0.016 0.000 1.034 93 T CA 1.377 63.470 62.100 -0.013 0.000 1.149 93 T CB -0.484 68.382 68.868 -0.003 0.000 0.860 93 T HN 0.478 nan 8.240 nan 0.000 0.449 94 A N 0.867 123.668 122.820 -0.031 0.000 1.883 94 A HA -0.074 4.246 4.320 0.001 0.000 0.217 94 A C 2.630 180.192 177.584 -0.037 0.000 1.186 94 A CA 1.585 53.597 52.037 -0.041 0.000 0.624 94 A CB -1.064 17.893 19.000 -0.071 0.000 0.822 94 A HN 0.369 nan 8.150 nan 0.000 0.444 95 V N -0.342 119.549 119.914 -0.040 0.000 2.295 95 V HA -0.263 3.857 4.120 0.001 0.000 0.246 95 V C 2.624 178.708 176.094 -0.016 0.000 1.049 95 V CA 2.273 64.554 62.300 -0.031 0.000 1.024 95 V CB -0.790 31.015 31.823 -0.031 0.000 0.648 95 V HN 0.539 nan 8.190 nan 0.000 0.447 96 R N -0.447 120.043 120.500 -0.015 0.000 2.094 96 R HA -0.185 4.155 4.340 0.001 0.000 0.239 96 R C 2.258 178.555 176.300 -0.004 0.000 1.137 96 R CA 1.828 57.923 56.100 -0.010 0.000 0.943 96 R CB -0.478 29.817 30.300 -0.010 0.000 0.850 96 R HN 0.413 nan 8.270 nan 0.000 0.433 97 L N -0.026 121.196 121.223 -0.002 0.000 2.201 97 L HA -0.173 4.168 4.340 0.001 0.000 0.212 97 L C 2.050 178.922 176.870 0.004 0.000 1.105 97 L CA 0.628 55.471 54.840 0.004 0.000 0.775 97 L CB -0.106 41.960 42.059 0.011 0.000 0.913 97 L HN 0.205 nan 8.230 nan 0.000 0.440 98 L N -1.372 119.850 121.223 -0.002 0.000 2.269 98 L HA 0.162 4.503 4.340 0.001 0.000 0.200 98 L C 0.820 177.696 176.870 0.010 0.000 1.069 98 L CA 0.660 55.501 54.840 0.001 0.000 0.804 98 L CB 0.283 42.334 42.059 -0.013 0.000 0.987 98 L HN -0.049 nan 8.230 nan 0.000 0.468 99 L N 1.109 122.338 121.223 0.010 0.000 2.371 99 L HA 0.266 4.606 4.340 0.001 0.000 0.272 99 L C -1.982 174.900 176.870 0.020 0.000 1.124 99 L CA -1.875 52.979 54.840 0.023 0.000 0.816 99 L CB 0.087 42.161 42.059 0.025 0.000 1.129 99 L HN -0.009 nan 8.230 nan 0.000 0.448 100 P HA 0.067 nan 4.420 nan 0.000 0.271 100 P C 0.844 178.155 177.300 0.019 0.000 1.216 100 P CA 0.037 63.150 63.100 0.022 0.000 0.776 100 P CB 0.888 32.604 31.700 0.027 0.000 0.881 101 G N 2.839 111.644 108.800 0.008 0.000 3.824 101 G HA2 -0.442 3.518 3.960 0.001 0.000 0.280 101 G HA3 -0.442 3.518 3.960 0.001 0.000 0.280 101 G C 1.444 176.338 174.900 -0.010 0.000 0.963 101 G CA 1.751 46.849 45.100 -0.003 0.000 0.865 101 G HN 0.562 nan 8.290 nan 0.000 1.379 102 E N -0.160 120.046 120.200 0.010 0.000 2.051 102 E HA -0.034 4.316 4.350 0.001 0.000 0.192 102 E C 2.667 179.311 176.600 0.074 0.000 0.991 102 E CA 1.047 57.458 56.400 0.018 0.000 0.799 102 E CB -0.447 29.305 29.700 0.087 0.000 0.748 102 E HN 0.296 nan 8.360 nan 0.000 0.449 103 L N 0.439 121.726 121.223 0.107 0.000 2.079 103 L HA -0.120 4.221 4.340 0.001 0.000 0.210 103 L C 2.264 179.178 176.870 0.073 0.000 1.081 103 L CA 1.970 56.884 54.840 0.123 0.000 0.752 103 L CB -1.404 40.709 42.059 0.091 0.000 0.896 103 L HN 0.255 nan 8.230 nan 0.000 0.433 104 A N -0.671 122.165 122.820 0.026 0.000 1.858 104 A HA -0.281 4.039 4.320 0.001 0.000 0.216 104 A C 2.438 180.004 177.584 -0.030 0.000 1.190 104 A CA 1.998 54.035 52.037 0.001 0.000 0.617 104 A CB -0.556 18.438 19.000 -0.009 0.000 0.827 104 A HN 0.393 nan 8.150 nan 0.000 0.443 105 K N -0.986 119.359 120.400 -0.092 0.000 2.034 105 K HA -0.288 4.032 4.320 0.001 0.000 0.214 105 K C 1.881 178.370 176.600 -0.184 0.000 1.051 105 K CA 2.252 58.430 56.287 -0.182 0.000 0.931 105 K CB -0.381 31.939 32.500 -0.299 0.000 0.715 105 K HN 0.718 nan 8.250 nan 0.000 0.446 106 H N -0.901 118.173 119.070 0.007 0.000 2.423 106 H HA 0.018 4.574 4.556 0.001 0.000 0.297 106 H C 1.901 177.233 175.328 0.008 0.000 1.075 106 H CA 1.110 57.163 56.048 0.009 0.000 1.342 106 H CB 0.063 29.832 29.762 0.012 0.000 1.395 106 H HN 0.401 nan 8.280 nan 0.000 0.530 107 A N 0.442 123.328 122.820 0.111 0.000 1.929 107 A HA -0.084 4.237 4.320 0.001 0.000 0.216 107 A C 2.459 180.060 177.584 0.029 0.000 1.176 107 A CA 1.145 53.219 52.037 0.061 0.000 0.628 107 A CB -0.600 18.425 19.000 0.043 0.000 0.816 107 A HN 0.225 nan 8.150 nan 0.000 0.444 108 V N -0.562 119.359 119.914 0.012 0.000 2.343 108 V HA -0.220 3.901 4.120 0.001 0.000 0.247 108 V C 2.740 178.838 176.094 0.006 0.000 1.051 108 V CA 2.200 64.499 62.300 -0.002 0.000 1.036 108 V CB -0.885 30.927 31.823 -0.017 0.000 0.654 108 V HN 0.611 nan 8.190 nan 0.000 0.451 109 S N -0.488 115.221 115.700 0.015 0.000 2.378 109 S HA -0.257 4.213 4.470 0.001 0.000 0.221 109 S C 2.076 176.699 174.600 0.039 0.000 1.037 109 S CA 1.896 60.115 58.200 0.032 0.000 1.069 109 S CB -0.366 62.870 63.200 0.061 0.000 1.006 109 S HN 0.641 nan 8.310 nan 0.000 0.423 110 E N 0.291 120.522 120.200 0.051 0.000 2.114 110 E HA -0.144 4.206 4.350 0.001 0.000 0.199 110 E C 2.173 178.787 176.600 0.023 0.000 1.008 110 E CA 1.316 57.740 56.400 0.040 0.000 0.810 110 E CB -1.036 28.689 29.700 0.042 0.000 0.739 110 E HN 0.636 nan 8.360 nan 0.000 0.456 111 G N 0.468 109.276 108.800 0.014 0.000 2.402 111 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 111 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 111 G C 1.703 176.604 174.900 0.001 0.000 1.162 111 G CA 1.370 46.469 45.100 -0.002 0.000 0.777 111 G HN 0.244 nan 8.290 nan 0.000 0.539 112 T N 0.478 115.036 114.554 0.008 0.000 2.777 112 T HA -0.041 4.310 4.350 0.001 0.000 0.266 112 T C 2.206 176.920 174.700 0.023 0.000 1.040 112 T CA 1.304 63.411 62.100 0.012 0.000 1.141 112 T CB -0.132 68.743 68.868 0.010 0.000 0.868 112 T HN 0.271 nan 8.240 nan 0.000 0.444 113 K N 1.230 121.646 120.400 0.026 0.000 2.044 113 K HA -0.122 4.198 4.320 0.001 0.000 0.210 113 K C 2.428 179.053 176.600 0.042 0.000 1.049 113 K CA 1.556 57.863 56.287 0.033 0.000 0.927 113 K CB -0.342 32.178 32.500 0.034 0.000 0.713 113 K HN 0.321 nan 8.250 nan 0.000 0.443 114 A N 0.406 123.248 122.820 0.037 0.000 1.968 114 A HA -0.042 4.279 4.320 0.001 0.000 0.217 114 A C 2.196 179.821 177.584 0.068 0.000 1.169 114 A CA 1.049 53.113 52.037 0.046 0.000 0.638 114 A CB -0.222 18.789 19.000 0.019 0.000 0.812 114 A HN 0.176 nan 8.150 nan 0.000 0.446 115 V N -0.744 119.199 119.914 0.048 0.000 2.323 115 V HA -0.175 3.946 4.120 0.001 0.000 0.244 115 V C 2.709 178.880 176.094 0.128 0.000 1.041 115 V CA 2.353 64.697 62.300 0.074 0.000 1.025 115 V CB -0.968 30.871 31.823 0.027 0.000 0.656 115 V HN 0.571 nan 8.190 nan 0.000 0.451 116 T N -0.112 114.490 114.554 0.081 0.000 2.570 116 T HA -0.344 4.007 4.350 0.001 0.000 0.266 116 T C 1.968 176.716 174.700 0.081 0.000 1.071 116 T CA 2.411 64.552 62.100 0.069 0.000 1.172 116 T CB -0.295 68.600 68.868 0.045 0.000 0.864 116 T HN 0.363 nan 8.240 nan 0.000 0.421 117 K N -0.149 120.300 120.400 0.082 0.000 2.089 117 K HA -0.200 4.121 4.320 0.001 0.000 0.210 117 K C 2.076 178.737 176.600 0.103 0.000 1.048 117 K CA 1.748 58.083 56.287 0.079 0.000 0.926 117 K CB -0.544 32.004 32.500 0.080 0.000 0.714 117 K HN 0.528 nan 8.250 nan 0.000 0.448 118 Y N 0.681 120.987 120.300 0.011 0.000 2.200 118 Y HA -0.164 4.387 4.550 0.001 0.000 0.290 118 Y C 2.035 177.941 175.900 0.009 0.000 1.137 118 Y CA 2.081 60.187 58.100 0.011 0.000 1.163 118 Y CB -0.444 38.023 38.460 0.011 0.000 0.988 118 Y HN 0.078 nan 8.280 nan 0.000 0.518 119 T N -0.579 114.032 114.554 0.095 0.000 2.674 119 T HA -0.169 4.182 4.350 0.001 0.000 0.265 119 T C 1.635 176.296 174.700 -0.065 0.000 1.039 119 T CA 1.887 63.985 62.100 -0.002 0.000 1.150 119 T CB -0.471 68.432 68.868 0.059 0.000 0.864 119 T HN 0.248 nan 8.240 nan 0.000 0.427 120 S N 1.197 116.883 115.700 -0.022 0.000 2.803 120 S HA 0.493 4.963 4.470 0.001 0.000 0.228 120 S C 0.415 174.990 174.600 -0.042 0.000 0.953 120 S CA -0.438 57.747 58.200 -0.026 0.000 0.983 120 S CB -0.304 62.896 63.200 -0.001 0.000 0.784 120 S HN 0.539 nan 8.310 nan 0.000 0.498 121 A N 1.557 124.325 122.820 -0.088 0.000 2.317 121 A HA 0.650 4.971 4.320 0.001 0.000 0.327 121 A C 0.265 177.777 177.584 -0.119 0.000 1.178 121 A CA -0.803 51.178 52.037 -0.094 0.000 0.817 121 A CB 0.694 19.633 19.000 -0.102 0.000 1.189 121 A HN 0.237 nan 8.150 nan 0.000 0.489 122 K N 0.000 120.354 120.400 -0.076 0.000 2.780 122 K HA 0.000 4.321 4.320 0.001 0.000 0.191 122 K CA 0.000 56.247 56.287 -0.067 0.000 0.838 122 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543